기본 정보
- CAS
24817-51-4- 표준 SMILES
CCC(C)C(=O)OCCc1ccccc1- InChIKey
KVKKTLBBYFABAZ-UHFFFAOYSA-N- 분자식
- C13H18O2
- 평균 분자량
- 206.28 g/mol
- 단동위원소 질량
- 206.13067981
개요
phenethyl 2-methylbutyrate has been reported in Mentha spicata and Mentha longifolia with data available.
이름 및 식별자
- 우선 이름
- Phenylethyl 2-methylbutyrate
- IUPAC
- 2-phenylethyl 2-methylbutanoate
- 영어명
- FEMA 3632
- 분자식
- C13H18O2
- 분자량
- 206.28
이름 및 동의어
24817-51-4Phenethyl 2-methylbutyrate2-Phenylethyl 2-methylbutanoateButanoic acid, 2-methyl-, 2-phenylethyl esterPhenylethyl 2-methylbutyrateButyric acid, 2-methyl-, phenethyl esterFEMA No. 3632DTXSID20475674D2I5SJ45QDTXCID0027567RefChem:860578246-476-5
이름 더 보기
ANATOLYLrose butanoateexyl octanoateFEMA 3632 USP/EP/BPPhenethyl2-Methylbutanoate2-Methylbutyric acid esterPHENYLETHYL-2-METHYLBUTYRATPHENYLETHYL-2-METHYLBUTYRATE
phenethyl 2-methylbutanoate2-Phenylethyl 2-methylbutyratePhenylethyl 2-methylbutanoateBenzylcarbinyl 2-methylbutyrateFEMA 3632beta-Phenethyl alpha-methylbutanoatebeta-Phenylethyl alpha-methylbutanoateMFCD00061557
데이터베이스 식별자
- CAS
24817-51-4- PubChem CID
- 520148
- DTXSID
DTXSID2047567- ChEMBL
CHEMBL3183389- UNII
- 4D2I5SJ45Q
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 183
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Phenylethyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.974-0.980
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
136.00 °C. @ 30.00 mm Hg
230 °C
Refractive Index1.481-1.489
Physical DescriptionColourless liquid; sweet floral fruity odour with a warm, oily-herbaceous undertone
물리화학적 성질
- 끓는 점
- 305.14 °C · 305.14°C (rough estimate)
- 밀도
- 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.486(lit.)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (262 of 262) of all reports.
Not Classified
Aggregated GHS information provided per 262 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 2-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-methyl-, 2-phenylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EK7902510
- 독성
- LD50 orl-rat: >5 g/kg FCTOD7 26,399,88
- 기존화학 물질
- KE-28371
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 2-methyl-, 2-phenylethyl ester: ACTIVE
응용 분야
출처Reported found in mint.
용도FEMA 3632 has found some use in flavor compositions, mainly in imitation Peppermint, which is still a very difficult problem in spite of intense and very fruitful research into that oil.
제조 방법
By esterification of phenethyl alcohol with α-methylbutyric acid.
상·하류 제품 정보
상류 원료
공급사48 곳
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Hebei baicao biology science and technology co., ltd
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